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Ce3(PN3)2

Alexandria ALEX

Alex-ID: agm033822574 · Space group: P-1 (#2)

Basic Information

Formula
Ce3(PN3)2
Alex-ID
agm033822574
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
156.25
ų
Cell a
5.6572
Å
Cell b
5.7311
Å
Cell c
6.5637
Å
α angle
90.53
°
β angle
117.24
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(PN3)2
Ce
3.00 · 27.3%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0892
eV/atom
Formation energy
-1.3128
eV/atom
Corrected total energy
-90.7771
eV
Raw total energy
-90.7771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
14.8945
Total magnetisation
2.0224
μB

Additional Information

Prototype ID

A2B3C6_43_spg2

Decomposition

Ce2PN4 P

Computed at

2025-01-05 21:08:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033822574).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033822574
data_agm033822574
_cell_length_a     5.65722
_cell_length_b     5.73112
_cell_length_c     6.56371
_cell_angle_alpha  90.52686
_cell_angle_beta   117.24220
_cell_angle_gamma  119.80655
_cell_volume       156.25423
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.43151 0.71956 0.18157 1.00000
  Ce2 Ce 0.56849 0.28044 0.81843 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  P1 P 0.94191 0.97354 0.81646 1.00000
  P2 P 0.05809 0.02646 0.18354 1.00000
  N1 N 0.55577 0.77993 0.62606 1.00000
  N2 N 0.86919 0.69507 0.18339 1.00000
  N3 N 0.13948 0.83965 0.81169 1.00000
  N4 N 0.13081 0.30493 0.81661 1.00000
  N5 N 0.86052 0.16035 0.18831 1.00000
  N6 N 0.44423 0.22007 0.37394 1.00000
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